GENERAL INFO

Title: 000181586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1180.74226316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5434 -2.4288 -0.6185 3.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9878 -112.0571 -95.4134 -3.2165 -4.3327 5.2094

JOB |

Energies

Energy Value Units
SCF Done: -1180.74225889 Eh
Zero-point correction 0.178632 Eh
Thermal correction to Energy 0.193450 Eh
Thermal correction to Enthalpy 0.194394 Eh
Thermal correction to Gibbs Free Energy 0.135391 Eh
Sum of electronic and zero-point Energies -1180.563627 Eh
Sum of electronic and thermal Energies -1180.548809 Eh
Sum of electronic and thermal Enthalpies -1180.547865 Eh
Sum of electronic and thermal Free Energies -1180.606868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7912 2.1691 0.5069 3.5711

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8604 -110.4612 -95.4220 4.4290 3.5636 6.1910

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